1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H16ClNO — CID 155140983

IUPAC1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H16ClNO/c1-2-18(21)20-11-14-8-9-15(19)10-16(14)17(12-20)13-6-4-3-5-7-13/h2-10,17H,1,11-12H2/t17-/m1/s1
InChIKeyKLGDJCZXDLUESU-QGZVFWFLSA-N
MW297.79 g/mol
LogP4.00
Rot. Bonds2

About 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 155140983) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID155140983
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H16ClNO/c1-2-18(21)20-11-14-8-9-15(19)10-16(14)17(12-20)13-6-4-3-5-7-13/h2-10,17H,1,11-12H2/t17-/m1/s1
InChIKeyKLGDJCZXDLUESU-QGZVFWFLSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
1-[(4R)-7-chloro-4-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140688
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4S)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 165079990
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4S)-7-chloro-4-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164995014
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
CID 165027492

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 155140983) is 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccc(Cl)cc2[C@@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is KLGDJCZXDLUESU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-2-18(21)20-11-14-8-9-15(19)10-16(14)17(12-20)13-6-4-3-5-7-13/h2-10,17H,1,11-12H2/t17-/m1/s1.
What are the key properties of 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 297.79 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155140983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).